2-amino-6-tert-butyl-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26606
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NC1CC1
• InChI: InChI=1S/C16H24N2OS/c1-16(2,3)9-4-7-11-12(8-9)20-14(17)13(11)15(19)18-10-5-6-10/h9-10H,4-8,17H2,1-3H3,(H,18,19)
• InChIKey: WFBIRXFOCFDIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-tert-butyl-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-tert-butyl-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422657
• PubChem SID: 160989913
• PubChem CID: 3284950

理论计算性质

• Acid pKa: 15.942857
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1839843
• LogD (pH = 7.4): 4.183986
• Log P: 4.183986
• 摩尔折射率: 83.804 cm^3
• 极化性: 31.597279 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false